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- ChemComp-967: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1-benzothiophene-3-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 967
NameName: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1-benzothiophene-3-sulfonamide

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Chemical information

Composition
Formula: C12H8BrN3O3S3 / Number of atoms: 30 / Formula weight: 418.309 / Formal charge: 0
Others

5q08

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 967 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q08
History
Create componentApr 3, 2017
Initial releaseJan 9, 2019
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N(C(=O)Nc1sc(cn1)Br)S(c2csc3c2cccc3)(=O)=O
CACTVS 3.385Brc1sc(NC(=O)N[S](=O)(=O)c2csc3ccccc23)nc1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(cs2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br

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SMILES CANONICAL

CACTVS 3.385Brc1sc(NC(=O)N[S](=O)(=O)c2csc3ccccc23)nc1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(cs2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br

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InChI

InChI 1.03InChI=1S/C12H8BrN3O3S3/c13-10-5-14-12(21-10)15-11(17)16-22(18,19)9-6-20-8-4-2-1-3-7(8)9/h1-6H,(H2,14,15,16,17)

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InChIKey

InChI 1.03YVUPAWIDSNSGIT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1-benzothiophene-3-sulfonamide
OpenEye OEToolkits 2.0.61-(1-benzothiophen-3-ylsulfonyl)-3-(5-bromanyl-1,3-thiazol-2-yl)urea

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PDB entries

Showing all 1 items

PDB-5q08:
Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(1-benzothiophen-3-ylsulfonyl)-3-(5-bromo-1,3-thiazol-2-yl)urea

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